1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

C20H27N4OS+ — CID 3440228

IUPAC1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CC[NH+](C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H26N4OS/c1-13-6-7-14(2)17(12-13)24-15(3)18(16(4)25)19(21-20(24)26)23-10-8-22(5)9-11-23/h6-7,12H,8-11H2,1-5H3/p+1
InChIKeyLDVYQNAOUYDWSR-UHFFFAOYSA-O
MW371.53 g/mol
LogP2.06
Rot. Bonds3

About 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 3440228) has the molecular formula C20H27N4OS+ and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID3440228
Molecular FormulaC20H27N4OS+
Molecular Weight371.53 g/mol
Exact Mass371.19
IUPAC Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CC[NH+](C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H26N4OS/c1-13-6-7-14(2)17(12-13)24-15(3)18(16(4)25)19(21-20(24)26)23-10-8-22(5)9-11-23/h6-7,12H,8-11H2,1-5H3/p+1
InChIKeyLDVYQNAOUYDWSR-UHFFFAOYSA-O
XLogP2.06
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1315815
1-[1-Ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone
CID 1316596
1-{1-Benzyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1343548
1-[6-Methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 1357539
1-(5-Acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperidine-4-carboxamide
CID 1520411
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
Ethanone, 1-(4-butylamino-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl)-
CID 1826779
1-[6-Methyl-1-phenyl-4-(propylamino)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2192094
1-[1-Ethyl-6-methyl-4-(4-phenyl-1-piperazinyl)-2-sulfanylidene-5-pyrimidinyl]ethanone
CID 1345918

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 3440228) is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CC[NH+](C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is LDVYQNAOUYDWSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4OS/c1-13-6-7-14(2)17(12-13)24-15(3)18(16(4)25)19(21-20(24)26)23-10-8-22(5)9-11-23/h6-7,12H,8-11H2,1-5H3/p+1.
What are the key properties of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 371.53 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 3440228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).